Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80177688

Structure

InChI Key JCHPOTOEIRYEPD-UHFFFAOYSA-N
Smiles CCOC(=O)C1=C(NC(=C(C1C2=CC=CS2)C(=O)OCC)C)C
InChI
InChI=1S/C17H21NO4S/c1-5-21-16(19)13-10(3)18-11(4)14(17(20)22-6-2)15(13)12-8-7-9-23-12/h7-9,15,18H,5-6H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H21N1O4S1
Molecular Weight 335.12
AlogP 3.11
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 64.63
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 23118-58-3
NORMAN SUSDAT
PubChem 211447
ChemSpider 183299.0